3-[4-(1-ethylcyclohexyl)oxycarbonylbenzoyl]oxy-2,2-difluoro-4-methylpentanoate

C22H27F2O6- — CID 156684614

IUPAC3-[4-(1-ethylcyclohexyl)oxycarbonylbenzoyl]oxy-2,2-difluoro-4-methylpentanoate
SMILESCCC1(OC(=O)c2ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc2)CCCCC1
InChIInChI=1S/C22H28F2O6/c1-4-21(12-6-5-7-13-21)30-19(26)16-10-8-15(9-11-16)18(25)29-17(14(2)3)22(23,24)20(27)28/h8-11,14,17H,4-7,12-13H2,1-3H3,(H,27,28)/p-1
InChIKeyZYIJUPXXIUBKIR-UHFFFAOYSA-M
MW425.45 g/mol
LogP3.52
Rot. Bonds8

About 3-[4-(1-ethylcyclohexyl)oxycarbonylbenzoyl]oxy-2,2-difluoro-4-methylpentanoate

3-[4-(1-ethylcyclohexyl)oxycarbonylbenzoyl]oxy-2,2-difluoro-4-methylpentanoate (PubChem CID 156684614) has the molecular formula C22H27F2O6- and a molecular weight of 425.45 g/mol. Its IUPAC name is 3-[4-(1-ethylcyclohexyl)oxycarbonylbenzoyl]oxy-2,2-difluoro-4-methylpentanoate.

Molecular Properties

Compound Name3-[4-(1-ethylcyclohexyl)oxycarbonylbenzoyl]oxy-2,2-difluoro-4-methylpentanoate
PubChem CID156684614
Molecular FormulaC22H27F2O6-
Molecular Weight425.45 g/mol
Exact Mass425.18
IUPAC Name3-[4-(1-ethylcyclohexyl)oxycarbonylbenzoyl]oxy-2,2-difluoro-4-methylpentanoate
SMILESCCC1(OC(=O)c2ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc2)CCCCC1
InChIInChI=1S/C22H28F2O6/c1-4-21(12-6-5-7-13-21)30-19(26)16-10-8-15(9-11-16)18(25)29-17(14(2)3)22(23,24)20(27)28/h8-11,14,17H,4-7,12-13H2,1-3H3,(H,27,28)/p-1
InChIKeyZYIJUPXXIUBKIR-UHFFFAOYSA-M
XLogP3.52
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

bis(1-ethylcyclohexyl) benzene-1,4-dicarboxylate
CID 70018713
3-[2-(1-ethylcyclopentyl)oxy-4-fluorobenzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684718
2,2-difluoro-3-[4-fluoro-3-(2-methylbutan-2-yloxy)benzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-fluoro-3-(1-methylcyclohexyl)oxybenzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-fluoro-3-(1-methylcyclopentyl)oxybenzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-4-methylpentanoate;3-[3-(1-ethylcyclohexyl)oxy-4-fluorobenzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[3-(1-ethylcyclopentyl)oxy-4-fluorobenzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 158018027
2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate
CID 156684701
2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypentanoate
CID 156684624
3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684706
3-[4-(2-cyclopentylpropan-2-yloxycarbonyloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684711
3-(3,5-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate
CID 170533688
(1-ethylcyclohexyl) 3,5-bis(fluorosulfonyloxy)benzoate
CID 126604209
2,2-difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]carbonylbenzoyl]oxypentanoate
CID 156684893
3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxypropanoate
CID 156684892
3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxycarbonyloxybenzoyl]oxypropanoate
CID 156684679

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-ethylcyclohexyl)oxycarbonylbenzoyl]oxy-2,2-difluoro-4-methylpentanoate?
The IUPAC name of 3-[4-(1-ethylcyclohexyl)oxycarbonylbenzoyl]oxy-2,2-difluoro-4-methylpentanoate (CID 156684614) is 3-[4-(1-ethylcyclohexyl)oxycarbonylbenzoyl]oxy-2,2-difluoro-4-methylpentanoate.
What is the SMILES notation for 3-[4-(1-ethylcyclohexyl)oxycarbonylbenzoyl]oxy-2,2-difluoro-4-methylpentanoate?
The canonical SMILES for 3-[4-(1-ethylcyclohexyl)oxycarbonylbenzoyl]oxy-2,2-difluoro-4-methylpentanoate is CCC1(OC(=O)c2ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc2)CCCCC1.
What is the InChIKey of 3-[4-(1-ethylcyclohexyl)oxycarbonylbenzoyl]oxy-2,2-difluoro-4-methylpentanoate?
The InChIKey is ZYIJUPXXIUBKIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28F2O6/c1-4-21(12-6-5-7-13-21)30-19(26)16-10-8-15(9-11-16)18(25)29-17(14(2)3)22(23,24)20(27)28/h8-11,14,17H,4-7,12-13H2,1-3H3,(H,27,28)/p-1.
What are the key properties of 3-[4-(1-ethylcyclohexyl)oxycarbonylbenzoyl]oxy-2,2-difluoro-4-methylpentanoate?
3-[4-(1-ethylcyclohexyl)oxycarbonylbenzoyl]oxy-2,2-difluoro-4-methylpentanoate has a molecular weight of 425.45 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-ethylcyclohexyl)oxycarbonylbenzoyl]oxy-2,2-difluoro-4-methylpentanoate is sourced from PubChem (CID 156684614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).